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BioLiP

Structure of PDB 6ljl Chain A Binding Site BS01

Receptor Information
>6ljl Chain A (length=841) Species: 471870 (Bacteroides intestinalis DSM 17393) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVIKVSEETLMYEVRATPSPADGTYVKVNPPRFMWPDKFPHLGPVLDGVP
GQVDEKPKVVYRIRISQDKNFRKDVLTGERAWAFFNPFQCLAQGKWYWQH
AYVTPEGTEEWSPVYQFYIDKDTPEFNPPTLEKVLARYPSHHPRVLLDAD
DWENIIAKNNNNPEARTYMDKASQCISRPLKHLQEEIDTTNVVTLTNIVQ
RESALIRESRKIVDREEANVEALVRAYLLTKDEKYYREGINRLSEILSWQ
KSKYFAGDFNLSTLLSMSTSAYDGFYNLLSPEEKQLLLDNIRKIGDKFYN
EYVNHLENRIADNHVWQMTFRILTMAAFATVGEIPEASVWTDYCYNEWIS
RLPGLHKDGGWHNGDAAFHVNIRTLIEVPVFFSRISGFNFFADPWYNNNA
LYVIYQQPPFSKSGGHGNSHEGQRSPNGGRIGYADALARECNNPWAAAYV
HEIMQEDPDILSKAFEAKPADLTWYRCTTPKERPAYSKHLSELPESKVFK
QTGTALMNTDIGHHANNAMLSFRSSPYGSTSAALANQNAFNTFFGGKAIF
YSSGHRTGFTDDHCMYAYRNTRAHNSILVNGMGQKIGTEGYGWIPRYYEG
EEISYVVGDASNAYGKVVSPLWLERGRLSGTQFTPEKGWDENKLEFFRRH
VVQLGRSGLFVVYDELAGKEPVEWNYLLHTVELPMEVVKEEGGLRILGKN
KADGISIAHLYSSQEMTYAQTDTFFVAALDWKKRLGKALPNHYHFTATTA
PCNKVFFLNIIDVHGNNRADAVINHQGNHITVEGWVIECNLDSEGKAFLH
IENKQNGASLDFNYNSNKGATTIVDQVDGKRIEKRLVDSLP
Ligand information
Ligand IDSGN
InChIInChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyDQTRACMFIGDHSN-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
CACTVS 3.341O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
CACTVS 3.341O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
FormulaC6 H13 N O11 S2
Name2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
N,O6-DISULFO-GLUCOSAMINE;
6-O-sulfo-N-sulfo-alpha-D-glucosamine;
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
ChEMBL
DrugBankDB03959
ZINC
PDB chain6ljl Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ljl Discovery of exolytic heparinases and their catalytic mechanism and potential application.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		D70 G71 S226 N336 H337 F582 R648
Binding residue
(residue number reindexed from 1)		D47 G48 S203 N313 H314 F559 R625
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links

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